Materials Data on CaV4(PdO4)3 by Materials Project

Abstract

CaV4(PdO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent VO6 octahedra. All Ca–O bond lengths are 2.61 Å. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 37°. All V–O bond lengths are 1.98 Å. Pd2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent V4+, and one Pd2+ atom.